(3Z)-6-chloro-3-({3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methylidene)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 224043
• Molecular Formular: C20H18ClNO3
• Molecular Mass: 355.81482
• Monoisotopic Mass: 355.09752112
• SMILES: C\1(=C/c2cc(c(OCC(=C)C)cc2)OC)/C(=O)Nc2c1ccc(c2)Cl
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)/C=C/1\C(=O)Nc2c1ccc(c2)Cl
• InChI: InChI=1S/C20H18ClNO3/c1-12(2)11-25-18-7-4-13(9-19(18)24-3)8-16-15-6-5-14(21)10-17(15)22-20(16)23/h4-10H,1,11H2,2-3H3,(H,22,23)/b16-8-
• InChIKey: VCXIIFLEHAZXNC-PXNMLYILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-6-chloro-3-({3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methylidene)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-6-chloro-3-({3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methylidene)-1H-indol-2-one

Database IDs

• PubChem SID: 164279953
• PubChem CID: 49652690

CALCULATED PROPERTIES

• Acid pKa: 11.104169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5285425
• LogD (pH = 7.4): 4.528462
• Log P: 4.5285435
• Molar Refractivity: 100.9072 cm^3
• Polarizability: 37.993538 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds